4-[bis(1H-indol-3-yl)methyl]-2-(2-phenylmethoxyphenyl)-1,3-thiazole

C33H25N3OS — CID 175519377

IUPAC4-[bis(1H-indol-3-yl)methyl]-2-(2-phenylmethoxyphenyl)-1,3-thiazole
SMILESc1ccc(COc2ccccc2-c2nc(C(c3c[nH]c4ccccc34)c3c[nH]c4ccccc34)cs2)cc1
InChIInChI=1S/C33H25N3OS/c1-2-10-22(11-3-1)20-37-31-17-9-6-14-25(31)33-36-30(21-38-33)32(26-18-34-28-15-7-4-12-23(26)28)27-19-35-29-16-8-5-13-24(27)29/h1-19,21,32,34-35H,20H2
InChIKeyFWKKTEUATONOEN-UHFFFAOYSA-N
MW511.65 g/mol
LogP8.53
Rot. Bonds7

About 4-[bis(1H-indol-3-yl)methyl]-2-(2-phenylmethoxyphenyl)-1,3-thiazole

4-[bis(1H-indol-3-yl)methyl]-2-(2-phenylmethoxyphenyl)-1,3-thiazole (PubChem CID 175519377) has the molecular formula C33H25N3OS and a molecular weight of 511.65 g/mol. Its IUPAC name is 4-[bis(1H-indol-3-yl)methyl]-2-(2-phenylmethoxyphenyl)-1,3-thiazole.

Molecular Properties

Compound Name4-[bis(1H-indol-3-yl)methyl]-2-(2-phenylmethoxyphenyl)-1,3-thiazole
PubChem CID175519377
Molecular FormulaC33H25N3OS
Molecular Weight511.65 g/mol
Exact Mass511.17
IUPAC Name4-[bis(1H-indol-3-yl)methyl]-2-(2-phenylmethoxyphenyl)-1,3-thiazole
SMILESc1ccc(COc2ccccc2-c2nc(C(c3c[nH]c4ccccc34)c3c[nH]c4ccccc34)cs2)cc1
InChIInChI=1S/C33H25N3OS/c1-2-10-22(11-3-1)20-37-31-17-9-6-14-25(31)33-36-30(21-38-33)32(26-18-34-28-15-7-4-12-23(26)28)27-19-35-29-16-8-5-13-24(27)29/h1-19,21,32,34-35H,20H2
InChIKeyFWKKTEUATONOEN-UHFFFAOYSA-N
XLogP8.53
TPSA53.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.65
LogP ≤ 58.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[bis(1H-indol-3-yl)methyl]-2-(2-phenylmethoxyphenyl)-1,3-thiazole?
The IUPAC name of 4-[bis(1H-indol-3-yl)methyl]-2-(2-phenylmethoxyphenyl)-1,3-thiazole (CID 175519377) is 4-[bis(1H-indol-3-yl)methyl]-2-(2-phenylmethoxyphenyl)-1,3-thiazole.
What is the SMILES notation for 4-[bis(1H-indol-3-yl)methyl]-2-(2-phenylmethoxyphenyl)-1,3-thiazole?
The canonical SMILES for 4-[bis(1H-indol-3-yl)methyl]-2-(2-phenylmethoxyphenyl)-1,3-thiazole is c1ccc(COc2ccccc2-c2nc(C(c3c[nH]c4ccccc34)c3c[nH]c4ccccc34)cs2)cc1.
What is the InChIKey of 4-[bis(1H-indol-3-yl)methyl]-2-(2-phenylmethoxyphenyl)-1,3-thiazole?
The InChIKey is FWKKTEUATONOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25N3OS/c1-2-10-22(11-3-1)20-37-31-17-9-6-14-25(31)33-36-30(21-38-33)32(26-18-34-28-15-7-4-12-23(26)28)27-19-35-29-16-8-5-13-24(27)29/h1-19,21,32,34-35H,20H2.
What are the key properties of 4-[bis(1H-indol-3-yl)methyl]-2-(2-phenylmethoxyphenyl)-1,3-thiazole?
4-[bis(1H-indol-3-yl)methyl]-2-(2-phenylmethoxyphenyl)-1,3-thiazole has a molecular weight of 511.65 g/mol, XLogP of 8.53, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(1H-indol-3-yl)methyl]-2-(2-phenylmethoxyphenyl)-1,3-thiazole is sourced from PubChem (CID 175519377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).